4NY7
Bond length analysis of the PqqC Y175F mutant structure shows evidence for bound PQQ in the reduced form
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.934 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 70.998, 116.020, 67.520 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.440 |
R-factor | 0.1248 |
R-free | 0.18210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hlx |
RMSD bond length | 0.045 |
RMSD bond angle | 0.038 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHENIX |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.720 | 1.510 |
High resolution limit [Å] | 1.430 | 1.430 |
Rmerge | 0.056 | 0.374 |
Number of reflections | 100186 | |
<I/σ(I)> | 21 | 4.3 |
Completeness [%] | 98.2 | 0.903 |
Redundancy | 6.9 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 298 | 0.2M ammonium sulfate, 0.1M Bis-Tris pH 6.5, 25% w/v poly- ethylene glycol 3,350, VAPOR DIFFUSION, SITTING DROP, temperature 298K |